Information card for entry 4120641

Structure parameters

• Formula: C29 H31 Fe O P
• Calculated formula: C29 H31 Fe O P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C=O)P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Internal Adduct Formation of Active Intramolecular C4-bridged Frustrated Phosphane/Borane Lewis Pairs.
• Authors of publication: Wang, Xiaowu; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3293
• a: 7.88 ± 0.0001 Å
• b: 9.68 ± 0.0002 Å
• c: 16.237 ± 0.0003 Å
• α: 90°
• β: 101.258 ± 0.001°
• γ: 90°
• Cell volume: 1214.7 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No